(4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C32H30F2N4O3 — CID 155460243

IUPAC(4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1C[C@H]2COc3cc(-c4c(F)cccc4F)cc4c3c(nc(=O)n4-c3ccccc3C(C)C)N2C[C@H]1C
InChIInChI=1S/C32H30F2N4O3/c1-5-28(39)36-16-21-17-41-27-14-20(29-23(33)10-8-11-24(29)34)13-26-30(27)31(37(21)15-19(36)4)35-32(40)38(26)25-12-7-6-9-22(25)18(2)3/h5-14,18-19,21H,1,15-17H2,2-4H3/t19-,21+/m1/s1
InChIKeyKRCSLPDLMOAECS-CTNGQTDRSA-N
MW556.61 g/mol
LogP5.44
Rot. Bonds4

About (4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

(4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 155460243) has the molecular formula C32H30F2N4O3 and a molecular weight of 556.61 g/mol. Its IUPAC name is (4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

Compound Name(4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID155460243
Molecular FormulaC32H30F2N4O3
Molecular Weight556.61 g/mol
Exact Mass556.23
IUPAC Name(4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1C[C@H]2COc3cc(-c4c(F)cccc4F)cc4c3c(nc(=O)n4-c3ccccc3C(C)C)N2C[C@H]1C
InChIInChI=1S/C32H30F2N4O3/c1-5-28(39)36-16-21-17-41-27-14-20(29-23(33)10-8-11-24(29)34)13-26-30(27)31(37(21)15-19(36)4)35-32(40)38(26)25-12-7-6-9-22(25)18(2)3/h5-14,18-19,21H,1,15-17H2,2-4H3/t19-,21+/m1/s1
InChIKeyKRCSLPDLMOAECS-CTNGQTDRSA-N
XLogP5.44
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The IUPAC name of (4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 155460243) is (4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.
What is the SMILES notation for (4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The canonical SMILES for (4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is C=CC(=O)N1C[C@H]2COc3cc(-c4c(F)cccc4F)cc4c3c(nc(=O)n4-c3ccccc3C(C)C)N2C[C@H]1C.
What is the InChIKey of (4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The InChIKey is KRCSLPDLMOAECS-CTNGQTDRSA-N. The full InChI is InChI=1S/C32H30F2N4O3/c1-5-28(39)36-16-21-17-41-27-14-20(29-23(33)10-8-11-24(29)34)13-26-30(27)31(37(21)15-19(36)4)35-32(40)38(26)25-12-7-6-9-22(25)18(2)3/h5-14,18-19,21H,1,15-17H2,2-4H3/t19-,21+/m1/s1.
What are the key properties of (4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
(4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 556.61 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 155460243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).